Experiment: 1E1C

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1REQ	PDB ENTRY 1REQ

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.5		14.4% PEG 4000, 20% V/V GLYCEROL, 12MM DESULPHO-COA, ADENOSYLCOBALAMIN 16MM,TRIS/HCL 100 MM, PH 7.5 THE CRYSTALS WERE GROWN IN THE PRESENCE OF 2MM EXCESS 5'-DEOXYADENOSYLCOBALAMIN (COENZYME B12) AND 12MM DESULPHO-COA (FINAL CONCENTRATIONS), EQUILIBRATED AGAINST 14% W/V PEG 4000 AND 20% V/V GLYCEROL, 100MM TRIS PH 7.5.

Crystal Properties
Matthews coefficient	Solvent content
2.83	48

Symmetry
Space Group	P 21 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	MARRESEARCH	MIRRORS	1997-07-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	ELLIOTT GX-13

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	2.62	29	97.1	0.104	0.104	11.4	3.4		335799		6	54

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.62	2.76	97.1		0.446	0.446	3.2	2.9

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1REQ	2.62	29.2	99776	4167	97.5	0.219	0.207	0.283	RANDOM	48

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
4.9			0.2		0.2

RMS Deviations
Key	Refinement Restraint Deviation
p_scangle_it	6.8
p_mcangle_it	4.7
p_mcbond_it	2.9
p_scbond_it	2.6
p_chiral_restr	0.2
p_multtor_nbd	0.19
p_singtor_nbd	0.13
p_planar_d	0.064
p_angle_d	0.057
p_bond_d	0.016

RMS Deviations
Key	Refinement Restraint Deviation
p_scangle_it	6.8
p_mcangle_it	4.7
p_mcbond_it	2.9
p_scbond_it	2.6
p_chiral_restr	0.2
p_multtor_nbd	0.19
p_singtor_nbd	0.13
p_planar_d	0.064
p_angle_d	0.057
p_bond_d	0.016
p_plane_restr	0.016
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_xyhbond_nbd
p_planar_tor
p_staggered_tor
p_orthonormal_tor
p_transverse_tor
p_special_tor